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BDBM50302718 (S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-4-(2-phenyl-6-(4-(2-(pyrrolidin-1-yl)ethyl)piperidin-1-yl)pyrimidine-4-carboxamido)pentanoic acid::CHEMBL567280

SMILES: CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(nc(n1)-c1ccccc1)N1CCC(CCN2CCCC2)CC1

InChI Key: InChIKey=QUILJMWZLJBUHR-PMERELPUSA-N

Data: 1 KI  1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50302718   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302718
PNG
((S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-...)
Show SMILES CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(nc(n1)-c1ccccc1)N1CCC(CCN2CCCC2)CC1 |r|
Show InChI InChI=1S/C37H53N7O6/c1-2-3-9-26-50-37(49)44-24-22-43(23-25-44)36(48)30(12-13-33(45)46)39-35(47)31-27-32(40-34(38-31)29-10-5-4-6-11-29)42-20-15-28(16-21-42)14-19-41-17-7-8-18-41/h4-6,10-11,27-28,30H,2-3,7-9,12-26H2,1H3,(H,39,47)(H,45,46)/t30-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant P2Y12 receptor expressed in CHO cells by radioligand binding assay


Bioorg Med Chem Lett 19: 6148-56 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.017
BindingDB Entry DOI: 10.7270/Q2B27VCB
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302718
PNG
((S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-...)
Show SMILES CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(nc(n1)-c1ccccc1)N1CCC(CCN2CCCC2)CC1 |r|
Show InChI InChI=1S/C37H53N7O6/c1-2-3-9-26-50-37(49)44-24-22-43(23-25-44)36(48)30(12-13-33(45)46)39-35(47)31-27-32(40-34(38-31)29-10-5-4-6-11-29)42-20-15-28(16-21-42)14-19-41-17-7-8-18-41/h4-6,10-11,27-28,30H,2-3,7-9,12-26H2,1H3,(H,39,47)(H,45,46)/t30-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 810n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission ...


Bioorg Med Chem Lett 19: 6148-56 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.017
BindingDB Entry DOI: 10.7270/Q2B27VCB
More data for this
Ligand-Target Pair